Allethrin_RS_CONF207_water

Title:	Allethrin_RS_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453822
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF207_water
O	0.124710	0.862128	0.685117
O	1.018943	2.384344	-0.678440
O	-2.479106	-1.587716	-1.965752
C	3.779698	1.416593	0.375958
C	3.195854	0.037631	0.268973
C	2.393921	1.177672	0.898097
C	4.054623	2.233831	-0.863925
C	4.829569	1.617006	1.444966
C	2.766371	-0.539379	-1.030197
C	1.147171	1.570973	0.205739
C	1.926771	-1.570876	-1.166481
C	-1.166199	1.036758	0.085421
C	1.277207	-2.272058	-0.014454
C	1.564435	-2.104400	-2.518292
C	-1.269998	0.408071	-1.299395
C	-2.119712	0.246380	0.945025
C	-2.673884	-0.775010	0.273771
C	-2.184875	-0.776217	-1.109095
C	-2.349162	0.639521	2.354222
C	-3.671066	-1.769100	0.779001
C	-5.065128	-1.221305	0.693853
C	-5.855835	-1.023613	1.741317
H	3.555919	-0.682768	0.997345
H	2.279508	1.114313	1.975917
H	4.022863	3.300212	-0.635488
H	5.059826	2.008768	-1.225269
H	3.366405	2.052313	-1.684721
H	4.627005	1.014271	2.331398
H	5.816996	1.338488	1.072278
H	4.874968	2.662129	1.756815
H	3.180794	-0.099081	-1.931961
H	-1.428020	2.097889	0.086994
H	1.560903	-3.327754	-0.001755
H	0.188716	-2.250732	-0.115503
H	1.532205	-1.845350	0.953840
H	1.849102	-3.155409	-2.614312
H	2.046501	-1.549336	-3.322682
H	0.483234	-2.063141	-2.676487
H	-0.310658	0.093381	-1.713421
H	-1.717231	1.097470	-2.018196
H	-3.015171	-0.044115	2.875971
H	-1.408279	0.690517	2.905128
H	-2.787323	1.639851	2.393471
H	-3.442318	-2.046657	1.809383
H	-3.597690	-2.681538	0.181097
H	-5.418203	-0.966656	-0.301106
H	-6.854126	-0.621023	1.627230
H	-5.539207	-1.265336	2.749576

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.434077
O1	C10	1.333301
O2	C10	1.208217
O3	C18	1.216127
C4	C8	1.511679
C4	C6	1.500030
C4	C7	1.510222
C4	C5	1.501285
C5	C9	1.485005
C5	H23	1.085885
C5	C6	1.529244
C6	H24	1.085726
C6	C10	1.479335
C7	H25	1.091036
C7	H26	1.091630
C7	H27	1.086416
C8	H28	1.090909
C8	H30	1.091601
C8	H29	1.091550
C9	C11	1.336970
C9	H31	1.085720
C11	C14	1.497774
C11	C13	1.496915
C12	C15	1.524381
C12	H32	1.092955
C12	C16	1.507582
C13	H33	1.093224
C13	H35	1.088438
C13	H34	1.093379
C14	H36	1.093103
C14	H37	1.089737
C14	H38	1.093491
C15	H39	1.091229
C15	H40	1.091771
C15	C18	1.508560
C16	C19	1.480893
C16	C17	1.341986
C17	C20	1.495943
C17	C18	1.466782
C19	H42	1.091494
C19	H43	1.092788
C19	H41	1.087726
C20	C21	1.500246
C20	H44	1.091353
C20	H45	1.093351
C21	C22	1.327208
C21	H46	1.086026
C22	H47	1.082441
C22	H48	1.084098

Solvation input


CPCM Dielectric	-0.03524558Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41284372	Eh
Nuclear Repulsion	1884.59557565	Eh
Electronic Energy	-2850.00841936	Eh
One Electron Energy	-5055.63688952	Eh
Two Electron Energy	2205.62847016	Eh
Potential Energy	-1926.41475761	Eh
Kinetic Energy	961.00191389	Eh
Virial Ratio	2.00458993
Dispersion correction	-0.026797253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.79179	-8.40887	0.38291
y	-3.49086	3.77910	0.28824
z	5.19105	-2.83997	2.35108
μ [Debye]			6.09886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41284372	Eh
Final Single Point Energy	-965.43964097
CPCM Dielectric	-0.03524558	Eh
Nuclear Repulsion	1884.59557565	Eh
Dispersion correction	-0.026797253	Eh

Report data

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